fix bug of type lower bound

Han Wang · Han Wang · commit 798777bf06c3 · 2018-12-25T20:03:20.000+08:00
diff --git a/source/lmp/pair_nnp.cpp b/source/lmp/pair_nnp.cpp
@@ -439,7 +439,7 @@ void PairNNP::coeff(int narg, char **arg)
   if (narg == 2) {
     force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);
     force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);
-    if (ilo != 0 || jlo != 0 || ihi != n || jhi != n) {
+    if (ilo != 1 || jlo != 1 || ihi != n || jhi != n) {
       error->all(FLERR,"deepmd requires that the scale should be set to all atom types, i.e. pair_coeff * *.");
     }
   }  

Original file line number	Diff line number	Diff line change
`@@ -439,7 +439,7 @@ void PairNNP::coeff(int narg, char **arg)`
`439`	`439`	`if (narg == 2) {`
`440`	`440`	`force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi);`
`441`	`441`	`force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi);`
`442`		`- if (ilo != 0 \|\| jlo != 0 \|\| ihi != n \|\| jhi != n) {`
	`442`	`+ if (ilo != 1 \|\| jlo != 1 \|\| ihi != n \|\| jhi != n) {`
`443`	`443`	`error->all(FLERR,"deepmd requires that the scale should be set to all atom types, i.e. pair_coeff * *.");`
`444`	`444`	`}`
`445`	`445`	`}`